N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 816544
• 分子式: C15H18FN3O3S
• 平均质量: 339.3851232
• 单一同位素质量: 339.10529067
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1nc2n(c1F)ccc(c2)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18FN3O3S/c1-3-18(11-5-7-23(21,22)9-11)15(20)13-14(16)19-6-4-10(2)8-12(19)17-13/h4,6,8,11H,3,5,7,9H2,1-2H3
• InChIKey: RWRNCYABFYOQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12509388
• LogD (pH = 7.4): 0.12517025
• Log P: 0.12517121
• 摩尔折射率: 84.9479 cm^3
• 极化性: 32.18699 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.76
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 3